N-(4-acetylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193363
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H23NO3/c1-12(21)13-5-7-14(8-6-13)20-16(23)19-10-9-18(4,15(22)11-19)17(19,2)3/h5-8H,9-11H2,1-4H3,(H,20,23)
• InChIKey: YYZRXYBGIXILTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-(4-acetylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249273
• PubChem CID: 2921698

理论计算性质

• Acid pKa: 13.317377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0366747
• LogD (pH = 7.4): 3.0366743
• Log P: 3.0366747
• 摩尔折射率: 89.3644 cm^3
• 极化性: 34.131916 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds